Information card for entry 2238550

Structure parameters

• Chemical name: 2-(3-Cyano-4-methyl-5,5-diphenyl-5<i>H</i>-furan-2-ylidene)malononitrile
• Formula: C21 H13 N3 O
• Calculated formula: C21 H13 N3 O
• SMILES: N#CC(=C1OC(C(=C1C#N)C)(c1ccccc1)c1ccccc1)C#N
• Title of publication: 2-(3-Cyano-4-methyl-5,5-diphenyl-5<i>H</i>-furan-2-ylidene)malononitrile
• Authors of publication: Bhuiyan, M. Delower H.; Gainsford, Graeme J.; Kay, Andrew; Anderson, Jack
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1365 - o1366
• a: 9.2308 ± 0.0003 Å
• b: 12.5991 ± 0.0004 Å
• c: 14.3043 ± 0.0004 Å
• α: 89.954 ± 0.002°
• β: 89.052 ± 0.002°
• γ: 79.233 ± 0.002°
• Cell volume: 1634.07 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes